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124 records · Page 7

Southwestern United States Carbon Sequestration Training Center

The Southwest CO 2 Training Center was initiated in November 2009 in response to the need to develop a generation of workers with expertise in carbon capture, utilization and storage (CCUS). Three universities ran the Training Center cooperatively: New Mexico Tech, the University of Utah and Texas A&M University. The overall approach of the Training Center was to conduct education and outreach at a wide range of educational levels, including K-12 students and teachers, undergraduate and graduate students, professionals, and the general public. Key activities included: (1) Outreach targeted development of a video game (Carbon Bond) for middle-school students. (2) A summer program for high-school students. (3) Training for K-12 educators in Utah with a program by the Keystone center on “the Climate Status” and two offerings of a Masters of Science Teaching class at New Mexico Tech (NMT) on Climate and Carbon Sequestration. (3) Development and approval of an undergraduate curriculum for a concentration in CCUS for geology majors offered at the Earth and Environmental Science Department at NMT. This included a new course in Carbon Sequestration Science and a field course in Reservoir and Caprock Geology. (4) A new graduate-level course in CCUS was developed and offered via distance education to students at the University of Utah (U of U), NMT and the University of Texas at El Paso (UTEP). (5) Professional training via a reservoir modeling class, opening up the university courses to professionals, and conducting three webinars on outreach and public perception in CCUS. Overall we offered 60 CEU credits and 2,598 hours of professional training. A business plan was developed to continue the Training Center's CCUS education into the future. This involves a collaborative agreement with Schlumberger Carbon Services using the expertise and on-line materials developed by the Training Center for a commercial professional development website.

Lee, Robert↗

Quantitative Characterization of Impacts of Coupled Geomechanics and Flow on Safe and Permanent Geological Storage of CO 2 in Fractured Aquifers

This is the final scientific report for the award DE-FE0023305, entitled “Quantitative Characterization of Impacts of Coupled Geomechanics and Flow on Safe and Permanent Geological Storage of CO 2 in Fractured Aquifers.” The work has been divided into six tasks. In Task 2, we characterized rock properties, which are important when developing a quantitative approach for understanding and predicting geomechanical effects on large-scale CO 2 injection and long-term storage in the subsurface. Rock properties of interest for this characterization include porosity, permeability, elastic constants, strength, and heat capacity. We measured rock properties for three different rock types: concrete, sandstone and shale. These properties were obtained from the acoustic measurement, permeability and porosity measurement, Brazilian test, the uniaxial compressive test, and heat capacity measurement. Then, using the Brazilian technique to fracture samples, we measured their permeability under brine injection for varying effective stresses, followed by similar measurements of permeability under sc-CO 2 injection. Permeability to brine and sc-CO 2 decreased as the effective stress increased. The apparent permeability to sc-CO 2 was an order of magnitude less than that for brine, a consequence of CO 2 being the non-wetting fluid. In Task 3, we developed understandings and correlations for CO 2 injection pressure induced fracturing. We initially fractured four eight inch cubes of concrete with brine to establish a standard test procedure. Then, additional concrete samples were fractured using brine. Confining stresses were exerted on the samples and brine was injected at a constant rate into a borehole that was previously drilled into the concrete cube. The borehole pressure was measured and fracture initiation was identified as a peak in the pressure profile. That was followed by fracture propagation, which was identified as a plateau in the pressure profile, and finally the fracture reached the sample surface. The sample surfaces were photographed before and after fracturing, which enabled determination of where the fracture reached the sample surface. Afterwards, aqueous food dye solution was injected into the fractured concrete samples to color the fracture planes. The borehole was filled with food dye solution in advance, a gas pulse was transmitted to the borehole, and the borehole was then shut in to allow the food dye to be driven into existing fractures. Then, the concrete samples were broken down by high-pressure gas injection to reveal the geometry and morphology of the hydraulic fractures. In addition, acoustic measurements were conducted on multiple locations on each face of the concrete samples before and after injection for comparison. This comparison was used to confirm changes in the internal structure of the concrete sample, namely the formation of fractures. There were six concrete samples fractured with brine. Afterwards, concrete samples were fracture using sc-CO 2 . The main change in experimental procedure was the inclusion of temperature control, since in the field, we mostly encounter temperature and pressure conditions above the supercritical point of CO 2 . The concrete samples were pre-heated in an oven to elevate their temperature, and thermal tape was used to heat the CO 2 to a temperature above its supercritical temperature. Two concrete samples were fractured using liquid CO 2 , four concrete samples were fractured using gaseous CO 2 , and twenty two concrete samples were fractured using sc-CO 2 . For the concrete samples fractured using sc-CO 2 , three had pre-existing hydraulic fractures on the surface near the wellbore, and two were water saturated (as opposed to containing only air). Two concrete samples were composite samples, with a high permeability ball in the center, in order to represent CO 2 injection into a high permeability zone surrounded by a low permeability sealing formation. Later, we fractured five shale samples, obtained from the Niobrara shale outcrop, with sc-CO 2 . The injection rate was constant, confining stresses were applied, the shale samples were pre-heated in an oven to the desired temperature, and the sample was then fractured. An analysis of the failure type was done for many of the concrete samples, based on the predicted break down pressure for tensile and shear failure, and it was found that most samples fractured due to shear failure. Also, the presence of induced fractures has little to no effect on the fracture initiation pressure, but significantly changes the fracture morphology. The CO 2 fracturing in water saturated samples behaved much similar to brine induced fracturing. There was a significant difference of breakdown pressure for injection of CO 2 and brine, where the breakdown pressure for CO 2 induced fracturing is generally around the minimum horizontal stress and that for brine is much higher. Finally, the fracture orientation for most samples with large confining stress differential was perpendicular to the minimum horizontal stress. When the stress differential, especially the difference between the two directions with the smallest stresses was small, the fracture orientation was determined not only by the minimum stress direction, but also the magnitude of the confining stress, the tensile strength of the rock, and the breakdown pressure. In Task 4, we modified our coupled flow-geomechanical models to model fracture growth and propagation in storage formations and caprocks. These flow-geomechanical models are TOUGH2-CSM and TOUGH2-FLAC. The TOUGH2-CSM fluid and heat flow formulation is based on the TOUGH2 formulation of mass and energy conservation equations that govern fluid and heat flow in general multiphase, multicomponent, multi-porosity systems. The TOUGH2-CSM simplified geomechanical formulation is based on the linear theory of elasticity applied to multi-porosity non-isothermal (thermo-multi-poroelastic) media. We previously derived, from the fundamental relations of the linear theory of elasticity, an equation relating mean stress, pore pressures, temperatures, and body force (the Mean Stress equation) that we added to the TOUGH2-CSM fluid and heat flow equations. We extended the TOUGH2-CSM simplified geomechanical formulation to calculate the entire stress tensor by deriving equations for stress tensor components from derivatives of the Cartesian thermo-multi-poroelastic Navier equation components. In addition, we derived equations for stress tensor components in rz-coordinates. We solved these geomechanical equations using the integral finite difference method. This method utilizes momentum fluxes obtained by “factoring” a divergence operator out of each geomechanical equation. In Task 5, we did a literature survey to determine suitable correlations for fracture initiation, growth, and propagation. After surveying numerous papers, we modified TOUGH2-CSM to model stress dependent fracture initiation and growth using the Mohr-Coulomb criterion for shear failure in faults and caprock and the condition of negative minimum effective stress for tensile failure. Tensile failure results in a fracture whose width depends on the difference between fracture pressure and minimum stress and whose propagation is based on the difference between the stress intensity factor at the fracture tip and the rock toughness. The TOUGH-FLAC model is based on the FLAC3D ubiquitous joint model, extended for the modeling of permeability changes induced by changes in effective normal stress across fractures as well permeability changes caused by shearing along fractures. In Task 6, we validated our coupled flow-geomechanical models using analytical solutions and problems from the literature. We validated the TOUGH2-CSM modifications using analytical solutions to the displacement from a uniform load on a semi-infinite elastic medium and the two-dimensional Mandel-Cryer effect. Those were followed by a sample problem to test our stress tensor calculations, which was for injection into a single-phase reservoir with constant properties. Comparisons of our simulator to published results were done on for the depletion of a single-phase reservoir with stress dependent porosity, two examples from the In Salah gas project, an axisymmetric baserock–reservoir–caprock system with a normal faulting stress regime that had thermally induced shear stresses, simulations of CO 2 leakage through caprock in a two-dimensional reservoir in Cartesian coordinates, and predictions of caprock failure from CO 2 injection into an axisymmetric reservoir. Finally, we simulated CO 2 injection pressure-induced fracturing from one of our laboratory studies, Sample 39, and obtained a fracture profile. We also validated the TOUGH2-FLAC model for fluid driven fracture growth against solutions based on the KGD model and a case with an inclined fracture that was loaded from the boundaries to achieve wing-crack propagation. The strain softening tensile behavior and softening of modulus considering a simple damage approach was verified by a simulation representing hydraulic fracturing stress measurement around a vertical well. Finally, the model was validated against deep fracture zone opening and surface uplift at In Salah with inverses analysis used to improve the match of simulation with field data. In Task 7, we developed a scheme based on inverse modeling that can be used to identify caprock leakage. Injection of fluid into a reservoir results in a time varying pressure profile that depends on the properties of the rock and the fluid. The presence of significant caprock leakage would effect this pressure profile and we used inverse modeling, namely the Levenberg-Marquardt method, to determine the leakage location from the pressure profile. A two-dimensional and a three-dimensional example based on published data were presented. The published simulation was run and its results were considered as “field” data. In the two-dimensional example, a simulation of CO 2 injection into a two-dimensional aquifer-caprock system, the caprock had a vertical fault through which leakage could occur. The location of this leakage was obtained from our inverse modeling scheme. In the three-dimensional example, the simulation domain had four geological layers, one of which was the injection zone that contained a horizontal injection well. We simulated fractures as high permeability gridblocks, introduced a fracture that spanned the caprock depth, and ran a simulation to obtain “field” data. Then, using our inverse modeling scheme, we obtained the location of that fracture.

58 GEOSCIENCES↗

Nuclear Thermal Propulsion Ground Test History

Nuclear Thermal Propulsion (NTP) was started in ~1955 under the Atomic Energy Commission as project Rover and was assigned to Los Alamos National Laboratory. The Nevada Test Site was selected in 1956 and facility construction began in 1957. The KIWI-A was tested on July 1, 1959 for 5 minutes at 70MW. KIWI-A1 was tested on July 8, 1960 for 6 minutes at 85MW. KIWI-A3 was tested on October 10, 1960 for 5 minutes at 100MW. The National Aeronautics and Space Administration (NASA) was formed in 1958. On August 31, 1960 the AEC and NASA established the Space Nuclear Propulsion Office and named Harold Finger as Director. Immediately following the formation of SNPO, contracts were awarded for the Reactor In Flight Test (RIFT), master plan for the Nuclear Rocket Engine Development Station (NRDS), and the Nuclear Engine for Rocket Vehicle Application (NERVA). From December 7, 1961 to November 30, 1962, the KIWI-B1A, KIWI-B1B, and KIWI-B4A were tested at test cell A. The last two engines were only tested for several seconds before noticeable failure of the fuel elements. Harold Finger called a stop to any further hot fire testing until the problem was well understood. The KIWI-B4A cold flow test showed the problem to be related to fluid dynamics of hydrogen interstitial flow causing fuel element vibrations. President Kennedy visited the NTS one week after the KIWI-B4A failure and got to see the engine starting to be disassembled in the maintenance facility. The KIWI-B4D and KIWI-B4E were modified to not have the vibration problems and were tested in test cell C. The NERVA NRX program started testing in early 1964 with NRX-A1 cold flow test series (unfueled graphite core), NRX-A2 and NRX-A3 power test series up to 1122 MW for 13 minutes. In March 1966, the NRX-EST (Engine System Test) was the first breadboard using flight functional relationship and total operating time of 116 minutes. The NRX-EST demonstrated the feasibility of a hot bleed cycle. The NRX-A5 had multiple start-ups in May-June 1966 with 30.75 minutes accumulative operating time at or above 1GW. The NRX-A6 was tested in December 1969 and ran for 62 minutes at 1100 MW. Each engine had post-test examination and found various structure anomalies which were identified for correction and the fuel element corrosion rate was reduced. The Phoebus series of research reactors began testing at test cell C, in June 1965 with Phoebus 1A. Phoebus 1A operated for 10.5 minutes at 1100 MW before unexpected loss of propellant and leading to an engine breakdown. Phoebus 1B ran for 30 minutes in February of 1967. Phoebus 2A was the highest steady state reactor built at 5GW. Phoebus 2A ran for 12 minutes at 4100 MW demonstrating sufficient power is available. The Peewee test bed reactor was tested November- December 1968 in test cell C for 40 minutes at 500MW with overall performance close to pre-run predictions. The XE' engine was the only engine tested with close to a flight configuration and fired downward into a diffuser at the Engine Test Stand (ETS) in 1969. The XE' was 1100 MW and had ~28 start-ups. The nuclear furnace NF-1 was operated at 44 MW with multiple test runs at 90 minutes in the summer of 1972. The NF-1 was the last NTP reactor tested. The Rover/NERVA program was cancelled in 1973. However, before cancellation, a lot of other engineering work was conducted by Aerojet on a 75, 000 lbf prototype flight engine and by Los Alamos on a ~16,000 lbf "Small Engine" nuclear rocket design. The ground test history of NTP at the NRDS also offers many lessons learned on how best to setup, operate, emergency shutdown, and post-test examine NTP engines. The reactor and engine maintenance and disassembly facilities were used for assembly and inspection of radioactive engines after testing. Most reactor/ engines were run at test cell A or test cell C with open air exhaust. The Rover/NERVA program became aware of a new environmental regulation that would restrict the amount of radioactive particulates allowed to be release in open air and successfully demonstrated a scrubber concept with the NF-1. The ETS stand was the only one with a high altitude test chamber used for XE'. The ETS and other test cells showed the effects the engine's radiation had on the facility materials and instrumentation as well as side effects the ground test facility has back on the engine operation. The breakdown of Phoebus 1A at test cell C showed how the site was cleaned up and back to operation for five more engines before the program was cancelled.

Gerrish, Harold P.↗

Spin excitations and dynamics in 2D magnets: An overview of magnons and magnetic skyrmions

van der Waals magnetic materials open up exciting possibilities to investigate fundamental spin properties in low-dimensional systems and to build compact functional spintronic structures. This review focuses on the recent progress in two-dimensional (2D) magnets that explore beyond the homogenous magnetically ordered state, including magnons (spin waves), magnetic skyrmions, and complex magnetic domains. Properties of these spin and topology excitations in 2D magnets provide insights into spin-orbit interactions and other forms of coupling between electrons, phonons, and spin-dependent excitations. Such spin-based quasiparticles can also serve as information carriers for next-generation high-speed computing elements. Furthermore, we will first lay out the general theoretical basis of dynamical responses in magnetic systems, followed by detailed descriptions of experimental progress in magnons and spin textures (including magnetic domains and skyrmions). Discussion on the experimental techniques and future perspectives are also included.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A bifunctional zeolitic porous liquid with incompatible Lewis pairs for antagonistic cascade catalysis

The emergence of porous liquids (PLs) opened opportunities to form unique antagonistic systems capable of fulfilling cascade reactions promoted by incompatible active sites in one pot, which is a long-term challenging subject in catalysis. Herein, unique bifunctional type III PL-based systems were facilely fabricated via assembly of zeolite nanosheets with ionic liquids. Rational structural design afforded PLs that feature high zeolite concentration, stable dispersion after 2 years, abundant cavity distribution, and involvement of antagonistic groups (acid and base sites) in separated and active form via steric hindrance control and electronic repulsion regulation. These unique properties worked cooperatively to fulfill the cascade deacetalization-Knoevenagel/Aldol condensation in one pot with superior catalytic efficiency outperforming the traditional systems. The key to success lies in the formation of bifunctional composites, transformation of zeolite from heterogeneous to homogeneous via surface modification, as well as rapid mass transfer ensured by the rigid porous architecture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe

The interaction between strong correlation and Berry curvature is an open territory of in the field of quantum materials. Here we report large anomalous Hall conductivity in a Kondo lattice ferromagnet USbTe which is dominated by intrinsic Berry curvature at low temperatures. However, the Berry curvature induced anomalous Hall effect does not follow the scaling relation derived from Fermi liquid theory. The onset of the Berry curvature contribution coincides with the Kondo coherent temperature. Combined with ARPES measurement and DMFT calculations, this strongly indicates that Berry curvature is hosted by the flat bands induced by Kondo hybridization at the Fermi level. Our results demonstrate that the Kondo coherence of the flat bands has a dramatic influence on the low temperature physical properties associated with the Berry curvature, calling for new theories of scaling relations of anomalous Hall effect to account for the interaction between strong correlation and Berry curvature.

36 MATERIALS SCIENCE↗

Unusual Li 2 O sublimation promotes single-crystal growth and sintering

Li 2 O is rarely used for cathode material synthesis due to its high melting point (1,438 °C). Here we discover that Li 2 O can sublimate at 800-1,000 °C under ambient pressure, opening new possibilities for cathode synthesis. We propose a mechanism that enables synthesis of single crystals-such as LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) or LiNi 0.9 Mn 0.05 Co 0.05 O 2 (NMC90)-without direct contact with Li 2 O salts. We show that Li 2 O vapour successfully converts spent polycrystalline NMC811 into segregated single crystals without milling or post-treatment. The Li 2 O vapour, derived from Li 2 O solids, diffuses rapidly and reacts with precursors, mimicking a molten-salt environment, which facilitates single-crystal growth. The chemical lithiation process continuously drives Li 2 O sublimation, sintering the crystals. Single crystals derived from Li 2 O and fresh precursors or spent polycrystals exhibit outstanding cycling after 1,000 cycles in full cells. The demonstrated Li 2 O sublimation and its universal role in promoting single-crystal growth provides an effective approach for single-crystal synthesis, scale-up and recycling.

25 ENERGY STORAGE↗

Aqueous Self‐Assembly of Cylindrical and Tapered Bottlebrush Block Copolymers

The self‐assembly of amphiphilic bottlebrush block copolymers (BCPs), featuring backbones densely grafted with two types of side chains, is less well understood compared to linear BCPs. In particular, the solution self‐assembly of tapered bottlebrush BCPs—cone‐shaped BCPs with hydrophilic or hydrophobic tips—remains unexplored. This study investigates eight tapered and four cylindrical bottlebrush BCPs with varied ratios of hydrophobic polystyrene (PS) and hydrophilic poly(acrylic acid) (PAA) side chains, synthesized via sequential addition of macromonomers using ring‐opening metathesis polymerization (SAM‐ROMP). Self‐assembled nanostructures formed in water were analyzed using cryogenic transmission electron microscopy, small‐angle neutron scattering, and dynamic light scattering. Most BCPs generated multiple nanostructures with surface protrusions, including spherical micelles, cylindrical micelles, and vesicles, alongside transitional forms like ellipsoids and semi‐vesicles. Coarse‐grained molecular dynamics simulations supported the experimental findings, which revealed two distinct self‐assembly pathways. The first involved micelle fusion, producing elliptical and cylindrical aggregates, sometimes forming Y‐junctions. The second pathway featured micelle maturation into semivesicles, which developed into vesicles or large compound vesicles. This work provides the first experimental evidence of vesicle formation via semivesicles in bottlebrush BCPs and demonstrates the significant influence of cone directionality on self‐assembly behavior in these cone‐shaped polymeric amphiphiles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Charge Generation and Recombination in an Organic Solar Cell with Low Energetic Offsets

Abstract Organic bulk heterojunction (BHJ) solar cells require energetic offsets between the donor and acceptor to obtain high short‐circuit currents ( J SC ) and fill factors ( FF ). However, it is necessary to reduce the energetic offsets to achieve high open‐circuit voltages ( V OC ). Recently, reports have highlighted BHJ blends that are pushing at the accepted limits of energetic offsets necessary for high efficiency. Unfortunately, most of these BHJs have modest FF values. How the energetic offset impacts the solar cell characteristics thus remains poorly understood. Here, a comprehensive characterization of the losses in a polymer:fullerene BHJ blend, PIPCP:phenyl‐C61‐butyric acid methyl ester (PC 61 BM), that achieves a high V OC (0.9 V) with very low energy losses ( E loss = 0.52 eV) from the energy of absorbed photons, a respectable J SC (13 mA cm −2 ), but a limited FF (54%) is reported. Despite the low energetic offset, the system does not suffer from field‐dependent generation and instead it is characterized by very fast nongeminate recombination and the presence of shallow traps. The charge‐carrier losses are attributed to suboptimal morphology due to high miscibility between PIPCP and PC 61 BM. These results hold promise that given the appropriate morphology, the J SC , V OC , and FF can all be improved, even with very low energetic offsets.

Ran, Niva A.↗

Air-coupled tsunamis generated from impacts and airbursts: Our understanding before Hunga-Tonga Hunga-Ha'apai

The effort to prevent or mitigate the effects of an impact on Earth is known as planetary defense. A significant component of planetary defense research involves risk assessment. Much of our understanding of the risk from near-Earth objects comes from the geologic record in the form of impact craters, but not all asteroid impacts are crater-forming events. Small asteroids explode before reaching the surface, generating an airburst, and most impacts into the ocean do not penetrate the water to form a crater in the sea floor. The risk from these non-crater-forming ocean impacts and airbursts is difficult to quantify and represents a significant uncertainty in our assessment of the overall threat. We are currently working to better understand impact scenarios that can generate dangerous tsunamis. One of the suggested mechanisms for the production of asteroid–generated tsunamis is by direct coupling of the pressure wave to the water, analogous to the means by which a moving weather front can generate a meteotsunami. To test this hypothesis, we ran a series of airburst simulations and provided time-resolved pressure and wind profiles to use as source functions for tsunami models. We used the CTH hydrocode to model the various airburst scenarios to compare to the results of other simulations and provide time dependent boundary conditions as input to shallow-water wave propagation codes. The strongest and most destructive meteotsunamis are generated by atmospheric pressure oscillations with amplitudes of only a few hPa1 (mbar), corresponding to changes in sea level of a few cm. The resulting wave is strongest when there is a resonance between the ocean and the atmospheric forcing. A Proudman resonance takes place when the atmospheric disturbance’s translational speed (U) equals the longwave phase speed $\sqrt{gh}$ of shallow water wave. Coupling is strongest when the Froude number (Fr=U/c) is unity. A weather front propagates much slower than the speed of sound, so meteotsunamis are most common and dangerous in shallow bodies of water such as the Mediterranean Sea or Lake Michigan. By contrast, the blast wave from an airburst or crater-forming impact propagates at a speed faster than a tsunami in the deepest ocean, and a Proudman resonance cannot be achieved even though the overpressures are orders of magnitude greater. However, blast wave profiles are N-waves in which a sharp shock wave leading to overpressure is followed by a more gradual rarefaction to a much longer-duration underpressure phase. Even though the blast outruns the water wave it is forcing, the tsunami should continue to be driven by the out-of-resonance gradient associated with the suction phase, which may depend strongly on the details of the airburst or impact scenario. The open question is whether there are any conditions under which such an airburst-driven tsunami can be dangerous enough to contribute to the overall impact risk. We have also identified other potential mechanisms for airburst-generated tsunamis: 1) reaction force at the surface from the plume ejected into space, which carries significant momentum, 2) expanding toroidal vortices at the surface, which travel more slowly than the shock wave and can generate a Proudman resonance in relatively shallow ocean (such as continental shelf), and 3) steam explosion from seawater ablation by a “Type II” (Libyan Desert Glass-type) airburst in which the hot vapor jet descends to the surface. On January 15, 2022, the Hunga-Tonga Hunga-Ha’apai volcano, located approximately 60 km north of Tongatapu, the main island of Tonga, violently erupted with a powerful explosion, culminating the period of volcanic activity that started in December of 2021. This event and resulting tsunamis provided an existence proof for the air pressure wave coupling mechanism we proposed. It also suggests that it can be stronger and more significant over much greater distances than we contemplated, leading to global tsunamis associated with impact events on land as well as in the water. Large atmospheric explosions generate global Lamb waves with larger amplitudes, longer periods, and slower speeds than the local and regional blast waves we modeled prior to that event. This paper reviews our analysis and modeling of airburst-driven tsunamis prior to the 2022 Hunga-Tonga Hunga-Ha’apai tsunami, which was the subject of two presentations at the 2023 Planetary Defense Conference and is the subject of another paper currently in preparation.

54 ENVIRONMENTAL SCIENCES↗

Quantifying and Understanding Voltage Losses Due to Nonradiative Recombination in Bulk Heterojunction Organic Solar Cells with Low Energetic Offsets

Abstract Open‐circuit voltage ( V OC ) losses in organic photovoltaics (OPVs) inhibit devices from reaching V OC values comparable to the bandgap of the donor–acceptor blend. Specifically, nonradiative recombination losses (∆ V nr ) are much greater in OPVs than in silicon or perovskite solar cells, yet the origins of this are not fully understood. To understand what makes a system have high or low loss, an investigation of the nonradiative recombination losses in a total of nine blend systems is carried out. An apparent relationship is observed between the relative domain purity of six blends and the degree of nonradiative recombination loss, where films exhibiting relatively less pure domains show lower ∆ V nr than films with higher domain purity. Additionally, it is shown that when paired with a fullerene acceptor, polymer donors which have bulky backbone units to inhibit close π–π stacking exhibit lower nonradiative recombination losses than in blends where the polymer can pack more closely. This work reports a strategy that ensures ∆ V nr can be measured accurately and reports key observations on the relationship between ∆ V nr and properties of the donor/acceptor interface.

Rosenthal, Katie D.↗

[Fall 2015 Abstract by Stephanie Scharf]

This Fall I worked on two different projects that culminated into a redesign of the spacesuit LLB (long life battery). I also did some work on the PLSS (personal life support system) battery with EC. My first project was redlining the work instruction for completing DPAs (destructive physical analysis) on battery cells in the Branch. The purpose of this document is to create a standard process and ensure that the data is collected in the same way, no matter who carries out the analysis. I observed three DPAs, conducted one with help, and conducted two on my own, all while taking notes on the procedure. These notes were used to write the final work instruction, which will become the Branch standard. My second project continued the work of the Summer co-op before me. I tested aluminum heat sinks for their ability to provide good thermal conduction and structural support during a thermal runaway event. The heat sinks had been designed by the previous Summer co-op, but there was not much time for testing before he left. We thus ran tests with a heater on the bottom of a trigger cell to try to drive thermal runaway and ensure that it will not propagate to adjacent cells. We also ran heat-to-vent tests in an oven to see if the assembly provided structural support and prevented sidewall rupture during thermal runaway. These tests were carried out at ESTA (Energy Systems Test Area) and are providing very promising results, indicating that safe, high performing (>180 Wh/kg) designs are possible. My main project was a redesign of the LLB (Lightweight Lithium Battery). Another summer intern had done some testing and concluded that there was no simple fix to mitigate thermal runaway propagation hazards in the existing design. The only option was a clean sheet redesign of the battery. I was given a volume and ideal energy density, and the rest of the design was up to me. First, I created new heat sink banks in CREO, using the information gathered in the metal heat sink tests from the summer intern. After this, I made capture plates to hold the cells in place, and I worked on nickel bussings for the electrical connections between the cells. Finally, I designed the test box enclosure that included sections for flame arresting materials. The battery brick design, which is the heart of the battery, promises to become the first for a manned spacecraft application to achieve > 180 Wh/kg. My work in redlining the DPA work instructions will also be used in selecting the cells for the battery. We had a few options for cells that would provide the necessary power output and needed to make a choice. We repeatedly charged and discharged cells for around a month until they went through 100 lifecycles. The plan was to compare the DPA results on fresh and cycled cells from each manufacturer to see if cycling introduces any differences. After the complete LLB design was approved, the parts were ordered and testing should begin the first week of December. Cutting open a cell for DPA After photo from oven heat-to-vent test

Scharf, Stephanie↗

Comparison of Observed Longwave, Shortwave Irradiance and Surface Temperature from “MOSAiC” to CERES Radiative Transfer Calculations and Inputs

As atmospheric temperatures rise due to increased anthropogenic forcing, the effect is expected to be larger over the arctic than midlatitude and tropics, known as polar amplification. A multi-national program, the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) was ran between Sept 2019 and Oct 2020. The project deployed scientific instruments on board the German research vessel Polarstern with the ship remaining across a year to observe all aspects of polar climate. The US DOE deployed the ARM AMF2 aboard the ship along with several off-ship sites for extended spatial observations. Of particular importance was the measurement of the energetics of the ice/ocean/atmosphere interactions through observations of surface irradiance and surface temperatures. NASA’s Clouds and the Earth’s Radiant Energy System (CERES) project produces the SYN1deg Edition 4 data product. This product provides high quality, hourly, globally gridded and temporally complete maps of top of atmosphere (TOA), in atmosphere, and surface irradiances. TOA fluxes are derived from CERES instruments and geostationary satellites. In addition, TOA, in atmosphere, and surface irradiances are computed using the Langley Fu and Liou radiative transfer model. The radiative transfer model is run hourly at 1 degree ~equal area spatial resolution. Meteorological profiles are provided by Global Modeling and Assimilation Office’s GEOS-541 reanalysis product. Cloud properties are derived solely from Terra and Aqua MODIS imagers northward of 60°. Here we compare SYN1deg hourly calculations of surface irradiance to observations from the AMF2 to validate the products estimates of surface irradiance in this challenging area. Along with the irradiance comparisons we take a close look at the surface temperature record in the GEOS-541 product and compare it over both time and space to several surface observations provided by MOSAiC. Along with the comparison to the re-analysis record we will compare these observed surface temperatures to those derived from the AIRS product, which is known to have some difficulty in extreme high latitude areas. The goals of this study are 1) understand computed surface downward irradiance and temperature error separated by surface type (e.g. sea ice or open water) and by season, and 2) error covariance in spatial and temporal space. We seek to use this information to extrapolate the error from the MOSAiC domain to a larger arctic region.

David A Rutan↗

Observation of Vortex Stripes in UTe 2

In conventional type-II superconductors, quantum vortices determine the magnetic response of the system and tend to form regular lattices. UTe 2 is a recently discovered heavy Fermion superconductor exhibiting many anomalous macroscopic behaviors, but whether it has a multicomponent order parameter remains open. Here, in this work, we study the vortices of UTe 2 by employing scanning superconducting quantum interference device microscopy. While a small out-of-plane magnetic field produces typical isolated vortices, a higher field generates vortex stripe patterns that evolve with the vortex density. The stripes form at different locations and along different directions in the surface plane when the field is along the b or c axis. The behavior is reproduced by our simulation based on an anisotropic two-component order parameter. This study shows that UTe 2 has a nontrivial disparity of multiple length scales, placing constraints on the multicomponent superconductivity.

UTe2↗

High-resolution time-resolved experiments on mixing and entrainment of buoyant jets in stratified environments

Fluid jets interacting with a stratified layer play an important role in the safety of several reactor designs. In the containment of nuclear power plants, fluid jets dominate the transport and mixing of gaseous species and consequent hydrogen distribution in case of a severe accident. The mixing phenomena in the containment are driven by buoyant high-momentum injections (jets) and low momentum injection plumes. Mixing near the postulated break is initially dominated by high flow velocities. Plumes with moderate flow velocities are instead relevant in the break compartment during the long-term pressurization phase, or in any of the apertures between two connected compartments if the mass flows are sufficiently high and the density differences between efflux and ambient are sufficiently low. Phenomena of interest include free plumes (as produced by the efflux from the break compartment in a larger room or directly from a break flow), wall plumes (such those produced by low mass flows through inter-compartment apertures), and propagating stratification fronts in the ambient (for any stably stratified conditions). These phenomena have been highly ranked about nuclear reactor design, especially regarding of safety protocols. During a Pressurized Thermal Shock (PTS) scenario, the interaction between the cold ECCS injection plume and the stratified fluid present in the cold (or hot) leg is important in order to determine the temperature at the time-dependent temperature at the inlet of the reactor pressure vessel (RPV) and the potential to cause a thermal shock on the RPV wall. In sodium-cooled fast reactors (SFRs), core channels are typically hydro-dynamically isolated so that there exists a considerable temperature variation at the exit of adjacent fuel assemblies. All the above phenomena are characterized by the interaction of buoyant jets with the stratified flow. In stratified layers baroclinic forces create significant redistribution of turbulent kinetic energy and scales, which leads to anisotropy. This important physical phenomenon is highly three dimensional and is challenging to capture even with high-fidelity CFD simulations, due in part to lack of sufficiently resolved validation data. Furthermore, the experimental data available in the open literature do not feature the level of fidelity needed for an extensive validation of turbulence models in lower order CFD. To shed new lights into the crucial phenomena object of the present research project, it was proposed to conduct coordinated experiments and simulations at the University of Michigan and the George Washington University. The project has resulted in an experimental database of high-resolution time-resolved measurements of jets in uniform and stratified environments. The novel experimental data will be used to validate computational fluid dynamic (CFD) codes, including both Large Eddy Simulations (LES) and unsteady Reynolds-averaged Navier-Stokes equations (URANS) methodologies. In the Experimental and Multiphase flow (ECMF) laboratory at Univerisity of Michigan, we built two experimental facilities to investigate also the effect of scaling. The first facility, DESTROJER (DEnsity Stratified Turbulent ROund free Jet ExpeRiment), featuring a contoured jet nozzle with a diameter of D=12.7mm and a 1m×1m×1m cubic tank, which is made of acrylic glass for optical access. The ratio between the tank width and the nozzle diameter is equal to 78, which ensures that there is no direct interaction between the jet and the side walls. A second, modular experimental facility, features three different tank sizes of size 10×10×30, 20×20×30, 30×30×30 cm3 respectively (all tanks have the same height of 30 cm), and a jet diameter of 2mm. For the modular facility, tank-to-nozzle ratio of 50, 100, and 150 are obtained respectively. Experiments with different-density jet impactions and sharp interface with a density difference of 3.16% In the Laboratory at George Washington University, complementary experiments have been carried out at a facility featuring the same dimensions as DESTROYER. Experiments with different jet diameters have been carried out as well. High-resolution time-resolved measurements have been performed at all facilities using high-speed particle image velocimetry (PIV) and planar laser-induced fluorescence (PLIF). In this way, simultaneous measurements of velocity and density fields have been carried out. At the University of Michigan, wire-mesh sensors have been designed and built to gather high-resolution, time-dependent data of the stratified front in the tank. These measurements are important to provide accurate initial conditions for the CFD simulations. An important outcome of the project has been the development of novel techniques to achieve refractive index matching (RIM) of acqueous solutions with high density differences. RIM is crucial if optical techniques such as PIV are used to measure velocity fields. Previous to this project, experiments up to 3% density difference had been reported in the literature. With the methodology developed in this project, we have been able to push the envelop to density differences up to 9%. The experiments have been used to validate Reynolds Averaged Navier-Stokes (RANS) turbulence models and Large Eddy Simulations (LES) models. Both NEK5000 and the commercial CFD code STAR-CCM+ have been used. The experimental data will be made available to the community through the NE-KAMS databasehave been successfully conducted in the scaled facility.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Neutrino physics with JUNO

The Jiangmen Underground Neutrino Observatory (JUNO), a 20 kton multi-purpose underground liquid scintillator detector, was proposed with the determination of the neutrino mass hierarchy (MH) as a primary physics goal. The excellent energy resolution and the large fiducial volume anticipated for the JUNO detector offer exciting opportunities for addressing many important topics in neutrino and astro-particle physics. In this document, we present the physics motivations and the anticipated performance of the JUNO detector for various proposed measurements. Following an introduction summarizing the current status and open issues in neutrino physics, we discuss how the detection of antineutrinos generated by a cluster of nuclear power plants allows the determination of the neutrino MH at a 3–4σ significance with six years of running of JUNO. The measurement of antineutrino spectrum with excellent energy resolution will also lead to the precise determination of the neutrino oscillation parameters ${\mathrm{sin}}^{2}{\theta }_{12}$, ${\rm{\Delta }}{m}_{21}^{2}$, and $| {\rm{\Delta }}{m}_{{ee}}^{2}| $ to an accuracy of better than 1%, which will play a crucial role in the future unitarity test of the MNSP matrix. The JUNO detector is capable of observing not only antineutrinos from the power plants, but also neutrinos/antineutrinos from terrestrial and extra-terrestrial sources, including supernova burst neutrinos, diffuse supernova neutrino background, geoneutrinos, atmospheric neutrinos, and solar neutrinos. As a result of JUNO's large size, excellent energy resolution, and vertex reconstruction capability, interesting new data on these topics can be collected. For example, a neutrino burst from a typical core-collapse supernova at a distance of 10 kpc would lead to ~5000 inverse-beta-decay events and ~2000 all-flavor neutrino–proton ES events in JUNO, which are of crucial importance for understanding the mechanism of supernova explosion and for exploring novel phenomena such as collective neutrino oscillations. Detection of neutrinos from all past core-collapse supernova explosions in the visible universe with JUNO would further provide valuable information on the cosmic star-formation rate and the average core-collapse neutrino energy spectrum. Antineutrinos originating from the radioactive decay of uranium and thorium in the Earth can be detected in JUNO with a rate of ~400 events per year, significantly improving the statistics of existing geoneutrino event samples. Atmospheric neutrino events collected in JUNO can provide independent inputs for determining the MH and the octant of the ${\theta }_{23}$ mixing angle. Detection of the 7Be and 8B solar neutrino events at JUNO would shed new light on the solar metallicity problem and examine the transition region between the vacuum and matter dominated neutrino oscillations. Regarding light sterile neutrino topics, sterile neutrinos with ${10}^{-5}\;{{\rm{eV}}}^{2}\lt {\rm{\Delta }}{m}_{41}^{2}\lt {10}^{-2}\;{{\rm{eV}}}^{2}$ and a sufficiently large mixing angle ${\theta }_{14}$ could be identified through a precise measurement of the reactor antineutrino energy spectrum. Meanwhile, JUNO can also provide us excellent opportunities to test the eV-scale sterile neutrino hypothesis, using either the radioactive neutrino sources or a cyclotron-produced neutrino beam. The JUNO detector is also sensitive to several other beyondthe-standard-model physics. Examples include the search for proton decay via the $p\to {K}^{+}+\bar{\nu }$ decay channel, search for neutrinos resulting from dark-matter annihilation in the Sun, search for violation of Lorentz invariance via the sidereal modulation of the reactor neutrino event rate, and search for the effects of non-standard interactions. The proposed construction of the JUNO detector will provide a unique facility to address many outstanding crucial questions in particle and astrophysics in a timely and cost-effective fashion. Furthermore, it holds the great potential for further advancing our quest to understanding the fundamental properties of neutrinos, one of the building blocks of our Universe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗